GENERAL INFO

Title: TS_6a_out
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113878
Program: TURBOMOLE 7.8.1
Author: Aragay, Gemma: Ballester, Pablo
Formula: C13H11N5O2
Calculation type: Geometry optimization TS
Method(s): DFT (b-p, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge 0
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
N1 N2 1.173122
N1 N5 1.255617
C3 C7 1.438342
C3 C4 1.254512
C4 H6 1.084026
N5 C8 1.463673
C7 C26 1.422721
C7 C22 1.418875
C8 C11 1.518356
C8 H10 1.114912
C8 H9 1.113384
C11 C12 1.412136
C11 C16 1.408808
C12 H18 1.102322
C12 C13 1.388456
C13 N14 1.391378
C13 H19 1.098875
N14 C15 1.387948
N14 O17 1.264399
C15 H20 1.098755
C15 C16 1.391845
C16 H21 1.102980
C22 C23 1.386981
C22 H28 1.098809
C23 H29 1.098835
C23 N24 1.389203
N24 O27 1.264946
N24 C25 1.389922
C25 C26 1.386033
C25 H30 1.098869
C26 H31 1.101088

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 68.141301 -69.226526 -1.085225
y -158.812573 159.899412 1.086840
z 84.718953 -85.778237 -1.059285
μ [Debye] 4.7423

Quadrupole moment

NUC ELEC TOTAL
xx 9174.145522 -9296.062328 -121.916806
yy 658.684205 -741.274170 -82.589965
zz 754.839847 -842.118552 -87.278705
xy 675.696407 -674.911720 0.784687
xz -1625.946613 1639.161123 13.214510
yz -391.778649 394.472214 2.693565
1/3 trace -97.261825
Anisotropy 43.950817

Orbitals specifications

Serial 1
Label a
Occupied orbitals 70
Secondary orbitals 232
Number of basis functions 302

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -925.3099497781 Eh


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